3-{[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 738829
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H23FN2O2/c1-3-14-11-21(7-6-18(14,2)23)10-13-8-12-4-5-15(19)9-16(12)20-17(13)22/h4-5,8-9,14,23H,3,6-7,10-11H2,1-2H3,(H,20,22)/t14-,18+/m0/s1
• InChIKey: APACGTOJMBYNFK-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.086429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0026886
• LogD (pH = 7.4): 0.67194164
• Log P: 2.0858986
• 摩尔折射率: 90.7341 cm^3
• 极化性: 33.802326 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3